diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate

C26H31N5O3 — CID 87847686

IUPACdiethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate
SMILESCCN(CC)OC(=O)c1ccc2c(c1)Oc1ccccc1N2C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C26H31N5O3/c1-3-30(4-2)34-26(32)19-9-10-22-24(17-19)33-23-8-6-5-7-21(23)31(22)20-11-15-29(16-12-20)18-25-27-13-14-28-25/h5-10,13-14,17,20H,3-4,11-12,15-16,18H2,1-2H3,(H,27,28)
InChIKeyUNHQQTZYCAKUMC-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.73
Rot. Bonds7

About diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate

diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate (PubChem CID 87847686) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate.

Molecular Properties

Compound Namediethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate
PubChem CID87847686
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Namediethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate
SMILESCCN(CC)OC(=O)c1ccc2c(c1)Oc1ccccc1N2C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C26H31N5O3/c1-3-30(4-2)34-26(32)19-9-10-22-24(17-19)33-23-8-6-5-7-21(23)31(22)20-11-15-29(16-12-20)18-25-27-13-14-28-25/h5-10,13-14,17,20H,3-4,11-12,15-16,18H2,1-2H3,(H,27,28)
InChIKeyUNHQQTZYCAKUMC-UHFFFAOYSA-N
XLogP4.73
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethylethanamine;10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylic acid
CID 69471522
3-[10-[1-(furan-3-ylmethyl)piperidin-4-yl]phenoxazin-3-yl]-2,5-dihydro-1,2,4-oxadiazin-6-one
CID 143259670
N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide
CID 59814714
2-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl]pyridine
CID 95816983
1-(1H-imidazol-2-ylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
CID 171687153
N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
CID 110126858
N-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxypyridine-4-carboxamide
CID 131929012
2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 56893108
3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
CID 10278202
N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(1H-imidazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 10297282
[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 45228574
4-(1H-imidazol-2-ylmethyl)-N-pyrazolo[1,5-a]pyridin-2-ylpiperazine-1-carboxamide
CID 167769943

Frequently Asked Questions

What is the IUPAC name of diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate?
The IUPAC name of diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate (CID 87847686) is diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate.
What is the SMILES notation for diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate?
The canonical SMILES for diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate is CCN(CC)OC(=O)c1ccc2c(c1)Oc1ccccc1N2C1CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate?
The InChIKey is UNHQQTZYCAKUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-30(4-2)34-26(32)19-9-10-22-24(17-19)33-23-8-6-5-7-21(23)31(22)20-11-15-29(16-12-20)18-25-27-13-14-28-25/h5-10,13-14,17,20H,3-4,11-12,15-16,18H2,1-2H3,(H,27,28).
What are the key properties of diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate?
diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate is sourced from PubChem (CID 87847686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).